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Isabella A. Guedes
Researcher at Paris Diderot University
Publications - 27
Citations - 929
Isabella A. Guedes is an academic researcher from Paris Diderot University. The author has contributed to research in topics: Acetylcholinesterase & Virtual screening. The author has an hindex of 11, co-authored 23 publications receiving 549 citations. Previous affiliations of Isabella A. Guedes include Michigan Career and Technical Institute.
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Journal ArticleDOI
Receptor–ligand molecular docking
TL;DR: The main topics and recent computational and methodological advances in protein–ligand docking are summarised, including protein flexibility, multiple ligand binding modes and the free-energy landscape profile for binding affinity prediction.
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Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges.
TL;DR: Some recent successful applications and methodological advances are covered, including strategies to explore the ligand entropy and solvent effects, training with sophisticated machine-learning techniques, and the use of quantum mechanics.
Journal ArticleDOI
Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein-Peptide Data Set.
TL;DR: The DockThor program can be considered as a suitable for docking highly flexible and challenging ligands, with up to 40 rotatable bonds, and outperforming other protein-ligand docking programs on LEADS-PEP dataset.
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Design, synthesis and evaluation of novel feruloyl-donepezil hybrids as potential multitarget drugs for the treatment of Alzheimer's disease.
Kris Simone Tranches Dias,Cynthia T. de Paula,Thiago dos Santos,Isis N. O. Souza,Marina da Silva Boni,Marcos Jorge R. Guimarães,Fernanda Rabaioli da Silva,Newton G. Castro,Gilda Neves,Clarice de Carvalho Veloso,Márcio M. Coelho,Ivo S.F. Melo,Fabiana Cardosos Vilela Giusti,Alexandre Giusti-Paiva,Marcelo Lourenço da Silva,Laurent E. Dardenne,Isabella A. Guedes,Letizia Pruccoli,Fabiana Morroni,Andrea Tarozzi,Claudio Viegas +20 more
TL;DR: In vitro results revealed potent acetylcholinesterase inhibitory activity for some of these compounds and all of them showed moderate antioxidant properties, and compound 12a was identified as a novel promising drug prototype candidate for the treatment of AD with innovative structural feature and multitarget effects.
Journal ArticleDOI
Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
Isabella A. Guedes,Leon S. C. Costa,Karina B. Santos,Ana Luiza Martins Karl,Gregorio K. Rocha,Iury M. Teixeira,Marcelo M. Galheigo,Vivian Medeiros,Eduardo Krempser,Fabio L. Custodio,Helio J. C. Barbosa,Marisa Fabiana Nicolás,Laurent E. Dardenne +12 more
TL;DR: DockThor-VS as mentioned in this paper provides a virtual screening platform with curated structures of potential therapeutic targets from SARS-CoV-2 incorporating genetic information regarding relevant non-synonymous variations.